{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.945122 0 0.001657 ] [ 0.991843 0 0.666491 ] [ 0.030918 0 0.333364 ] [ 0.471523 0.5 0.831619 ] [ 0.509396 0.5 0.501027 ] [ 0.548533 0.5 0.168238 ] [ 0.79835 0.5 0.064059 ] [ 0.661069 0 0.897634 ] [ 0.733976 0 0.231921 ] [ 0.698804 0 0.565834 ] [ 0.283413 0 0.766909 ] [ 0.323919 0 0.43362 ] [ 0.800732 0.5 0.729887 ] [ 0.835854 0.5 0.393695 ] [ 0.306538 0 0.10171 ] [ 0.149802 0.5 0.943527 ] [ 0.183838 0.5 0.603516 ] [ 0.226369 0.5 0.265293 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.8200546 "source-unit" "angstrom" } "b" { "source-value" 3.06228455 "source-unit" "angstrom" } "c" { "source-value" 14.32606353 "source-unit" "angstrom" } "beta" { "source-value" 96.51111859 "source-unit" "degree" } }